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PULAY SHIFT=80 PM7 Tantalum(V) oxide triiodide D=1.524 DR=PW91D H=-145.1 HR=PW91D O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Ta 1.67501255 +1 0.0000000 +0 0.0000000 +0 1 0 0 I 2.76058358 +1 96.6437523 +1 0.0000000 +0 2 1 0 I 2.76065808 +1 96.6549946 +1 119.9279729 +1 2 1 3 I 2.76040362 +1 96.6329944 +1 119.9173407 +1 2 1 4